Crystallography Open Database

Information card for entry 4310055

Preview

Coordinates	4310055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Al Cs6 H0 Na O54.5 W12
Calculated formula	Al Cs6 Na O54.5 W12
SMILES	[W]1234([O]56[W]78(O1)(=O)O[W]15(=O)(O2)O[W]259([O]%10%11[W]%12(O8)(O[W]8%13([O]%14%15[W]%16(O4)(O[W]4%17([O]%18([W](O1)(O5)(=O)(O4)O[W]1%18(O%17)(O[W]%10(O%12)(O9)(O[W]%14(O%16)(O%13)(=O)O1)=O)=O)[Al]6%11%15)(O3)=O)(=O)O8)(O7)=O)(=O)O2)=O)=O.[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Electron Exchange between α-Keggin Tungstoaluminates and a Well-Defined Cluster-Anion Probe for Studies in Electron Transfer
Authors of publication	Yurii V. Geletii; Craig L. Hill; Alan J. Bailey; Kenneth I. Hardcastle; Rajai H. Atalla; Ira A. Weinstock
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8955 - 8966
a	12.1412 ± 0.0012 Å
b	13.191 ± 0.0017 Å
c	18.5921 ± 0.0019 Å
α	94.253 ± 0.003°
β	90.38 ± 0.003°
γ	110.296 ± 0.003°
Cell volume	2783.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0992
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1395
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4310055.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310055.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310055.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4310055.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310055.cif